Artículos de revistas
Finite-temperature molecular-dynamics study of unstable stacking fault free energies in silicon
Registro en:
Physical Review B. American Physical Soc, v. 58, n. 19, n. 12555, n. 12558, 1998.
1098-0121
WOS:000077295500007
10.1103/PhysRevB.58.12555
Autor
de Koning, M
Antonelli, A
Bazant, MZ
Kaxiras, E
Justo, JF
Institución
Resumen
We calculate the free energies of unstable stacking fault (USF) configurations on the glide and shuffle slip planes in silicon as a function of temperature, using the recently developed environment-dependent interatomic potential (EDIP). We employ the molecular dynamics (MD) adiabatic switching method with appropriate periodic boundary conditions and restrictions to atomic motion that guarantee stability and include volume relaxation of the USF configurations perpendicular to the slip plane. Our MD results using the EDIP model agree fairly well with earlier first-principles estimates for the transition from shuffle to glide plane dominance as a function of temperature. We use these results to make contact to brittle-ductile transition models. [S0163-1829(98)06043-3]. 58 19 12555 12558